Ellison, C.M.; Cronin, M.T.D.; Madden, J.C.; Schultz, T.W. Definition of the structural domain of the baseline non-polar narcosis model for Tetrahymena pyriformis. SAR QSAR Environ. Res. 2008, 19, 7-8, 751–783.
Compound
| ID: | 78 | |
|---|---|---|
| Name: | 3-Methyl-2-butanone | |
| Description: | InChI code was generated with Jchem for Excel | |
| Labels: | ||
| CAS: | 563-80-4 | |
| InChi Code: | InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3 |
Properties
pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]
| Value | Source or prediction |
|---|---|
| -1.17 |
experimental value |
| -1.55 |
Eq1: Saturated alcohols and ketones (Training set) |
| -1.57 |
Eq2: Saturated alcohols and ketones (Training set) |
| -1.52 |
QMRF: Saturated alcohols and ketones (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0022062 | US EPA CompTox Dashboard |